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BDBM31082 5,5-dimethyl-2-[(2-methylsulfanylanilino)methylidene]cyclohexane-1,3-dione::5,5-dimethyl-2-[[(2-methylsulfanylphenyl)amino]methylidene]cyclohexane-1,3-dione::5,5-dimethyl-2-[[2-(methylthio)anilino]methylene]cyclohexane-1,3-quinone::5,5-dimethyl-2-[[2-(methylthio)anilino]methylidene]cyclohexane-1,3-dione::MLS000106977::SMR000111352::cid_868608

SMILES: [#6]-[#16]-c1ccccc1-[#7]\[#6]=[#6]-1\[#6](=O)-[#6]C([#6])([#6])[#6]-[#6]-1=O

InChI Key: InChIKey=FYDYFCVFSBCDMR-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 31082   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM31082
PNG
(5,5-dimethyl-2-[(2-methylsulfanylanilino)methylide...)
Show SMILES CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O
Show InChI InChI=1S/C16H19NO2S/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,17H,8-9H2,1-3H3
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Similars

n/an/a 1.88E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2S46Q8P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM31082
PNG
(5,5-dimethyl-2-[(2-methylsulfanylanilino)methylide...)
Show SMILES CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O
Show InChI InChI=1S/C16H19NO2S/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,17H,8-9H2,1-3H3
NCI pathway
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UniChem

Similars

n/an/a 4.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_IC50_CS_5H1E_Antagonists Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2D50KC1
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens)
BDBM31082
PNG
(5,5-dimethyl-2-[(2-methylsulfanylanilino)methylide...)
Show SMILES CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O
Show InChI InChI=1S/C16H19NO2S/c1-16(2)8-13(18)11(14(19)9-16)10-17-12-6-4-5-7-15(12)20-3/h4-7,10,17H,8-9H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

n/an/a 2.36E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
To measure 5-HT1E activity, a Chinese Hamster Ovary (CHO) cell line was developed at the Scripps Molecular Research Institute Screening center. This ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2KH0KNM
More data for this
Ligand-Target Pair